(8S)-6-[(E)-[(3,4,5-trimethoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 197176
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1cc(c(c(c1)OC)OC)OC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1cc(/C=N/N2CC(=O)N3[C@H](C2=O)Cc2c(C3)[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C24H24N4O5/c1-31-20-8-14(9-21(32-2)23(20)33-3)11-25-28-13-22(29)27-12-18-16(10-19(27)24(28)30)15-6-4-5-7-17(15)26-18/h4-9,11,19,26H,10,12-13H2,1-3H3/b25-11+/t19-/m0/s1
• InChIKey: XBTXZQPQZJVJMF-ZDZUNBPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(E)-[(3,4,5-trimethoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-[(E)-[(3,4,5-trimethoxyphenyl)methylidene]amino]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164253086
• PubChem CID: 16398922

CALCULATED PROPERTIES

• Acid pKa: 15.228607
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6743957
• LogD (pH = 7.4): 1.6744251
• Log P: 1.6744255
• Molar Refractivity: 121.6239 cm^3
• Polarizability: 47.25137 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds